4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}benzonitrile

• ChemBase编号: 835377
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1ccc(C#N)cc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C18H18N2O2/c1-21-16-3-2-4-17(9-16)22-18-12-20(13-18)11-15-7-5-14(10-19)6-8-15/h2-9,18H,11-13H2,1H3
• InChIKey: RPLKBIFUUDYZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}benzonitrile
• 别名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2900326
• LogD (pH = 7.4): 3.112827
• Log P: 3.1453593
• 摩尔折射率: 85.0389 cm^3
• 极化性: 33.1116 Å^3
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.6
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 5